2 implicit real*8 (a-h,o-z)
8 include 'COMMON.CONTROL'
9 include 'COMMON.SBRIDGE'
10 include 'COMMON.IOUNITS'
12 C Read force-field parameters except weights
14 C Read job setup parameters
16 C Read control parameters for energy minimzation if required
17 if (minim) call read_minim
18 C Read MCM control parameters if required
19 if (modecalc.eq.3 .or. modecalc.eq.6) call mcmread
20 C Read MD control parameters if reqjuired
21 if (modecalc.eq.12) call read_MDpar
22 C Read MREMD control parameters if required
23 if (modecalc.eq.14) then
27 C Read MUCA control parameters if required
28 if (lmuca) call read_muca
29 C Read CSA control parameters if required (from fort.40 if exists
30 C otherwise from general input file)
31 csa if (modecalc.eq.8) then
32 csa inquire (file="fort.40",exist=file_exist)
33 csa if (.not.file_exist) call csaread
35 cfmc if (modecalc.eq.10) call mcmfread
36 C Read molecule information, molecule geometry, energy-term weights, and
37 C restraints if requested
39 C Print restraint information
41 if (.not. out1file .or. me.eq.king) then
44 &write (iout,'(a,i5,a)') "The following",nhpb-nss,
45 & " distance constraints have been imposed"
47 write (iout,'(3i6,i2,3f10.5)') i-nss,ihpb(i),jhpb(i),
48 & ibecarb(i),dhpb(i),dhpb1(i),forcon(i)
53 c print *,"Processor",myrank," leaves READRTNS"
56 C-------------------------------------------------------------------------------
57 subroutine read_control
61 implicit real*8 (a-h,o-z)
65 logical OKRandom, prng_restart
68 include 'COMMON.IOUNITS'
69 include 'COMMON.TIME1'
70 include 'COMMON.THREAD'
71 include 'COMMON.SBRIDGE'
72 include 'COMMON.CONTROL'
75 include 'COMMON.HEADER'
76 csa include 'COMMON.CSA'
77 include 'COMMON.CHAIN'
80 include 'COMMON.FFIELD'
81 include 'COMMON.SETUP'
82 COMMON /MACHSW/ KDIAG,ICORFL,IXDR
83 character*8 diagmeth(0:3) /'Library','EVVRSP','Givens','Jacobi'/
85 character*320 controlcard
90 read (INP,'(a)') titel
91 call card_concat(controlcard)
92 c out1file=index(controlcard,'OUT1FILE').gt.0 .or. fg_rank.gt.0
93 c print *,"Processor",me," fg_rank",fg_rank," out1file",out1file
94 call reada(controlcard,'SEED',seed,0.0D0)
95 call random_init(seed)
96 C Set up the time limit (caution! The time must be input in minutes!)
97 read_cart=index(controlcard,'READ_CART').gt.0
98 call readi(controlcard,'CONSTR_DIST',constr_dist,0)
99 call reada(controlcard,'TIMLIM',timlim,960.0D0) ! default 16 hours
100 unres_pdb = index(controlcard,'UNRES_PDB') .gt. 0
101 call reada(controlcard,'SAFETY',safety,30.0D0) ! default 30 minutes
102 call reada(controlcard,'RMSDBC',rmsdbc,3.0D0)
103 call reada(controlcard,'RMSDBC1',rmsdbc1,0.5D0)
104 call reada(controlcard,'RMSDBC1MAX',rmsdbc1max,1.5D0)
105 call reada(controlcard,'RMSDBCM',rmsdbcm,3.0D0)
106 call reada(controlcard,'DRMS',drms,0.1D0)
107 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0) then
108 write (iout,'(a,f10.1)')'RMSDBC = ',rmsdbc
109 write (iout,'(a,f10.1)')'RMSDBC1 = ',rmsdbc1
110 write (iout,'(a,f10.1)')'RMSDBC1MAX = ',rmsdbc1max
111 write (iout,'(a,f10.1)')'DRMS = ',drms
112 write (iout,'(a,f10.1)')'RMSDBCM = ',rmsdbcm
113 write (iout,'(a,f10.1)') 'Time limit (min):',timlim
115 call readi(controlcard,'NZ_START',nz_start,0)
116 call readi(controlcard,'NZ_END',nz_end,0)
117 call readi(controlcard,'IZ_SC',iz_sc,0)
119 safety = 60.0d0*safety
122 call reada(controlcard,"T_BATH",t_bath,300.0d0)
123 minim=(index(controlcard,'MINIMIZE').gt.0)
124 dccart=(index(controlcard,'CART').gt.0)
125 overlapsc=(index(controlcard,'OVERLAP').gt.0)
126 overlapsc=.not.overlapsc
127 searchsc=(index(controlcard,'NOSEARCHSC').gt.0)
128 searchsc=.not.searchsc
129 sideadd=(index(controlcard,'SIDEADD').gt.0)
130 energy_dec=(index(controlcard,'ENERGY_DEC').gt.0)
131 outpdb=(index(controlcard,'PDBOUT').gt.0)
132 outmol2=(index(controlcard,'MOL2OUT').gt.0)
133 pdbref=(index(controlcard,'PDBREF').gt.0)
134 refstr=pdbref .or. (index(controlcard,'REFSTR').gt.0)
135 indpdb=index(controlcard,'PDBSTART')
136 extconf=(index(controlcard,'EXTCONF').gt.0)
137 call readi(controlcard,'IPRINT',iprint,0)
138 call readi(controlcard,'MAXGEN',maxgen,10000)
139 call readi(controlcard,'MAXOVERLAP',maxoverlap,1000)
140 call readi(controlcard,"KDIAG",kdiag,0)
141 call readi(controlcard,"RESCALE_MODE",rescale_mode,2)
142 if(me.eq.king .or. .not. out1file .and. fg_rank.eq.0)
143 & write (iout,*) "RESCALE_MODE",rescale_mode
144 split_ene=index(controlcard,'SPLIT_ENE').gt.0
145 if (index(controlcard,'REGULAR').gt.0.0D0) then
146 call reada(controlcard,'WEIDIS',weidis,0.1D0)
150 if (index(controlcard,'CHECKGRAD').gt.0) then
152 if (index(controlcard,'CART').gt.0) then
154 elseif (index(controlcard,'CARINT').gt.0) then
159 elseif (index(controlcard,'THREAD').gt.0) then
161 call readi(controlcard,'THREAD',nthread,0)
162 if (nthread.gt.0) then
163 call reada(controlcard,'WEIDIS',weidis,0.1D0)
166 & write (iout,'(a)')'A number has to follow the THREAD keyword.'
167 stop 'Error termination in Read_Control.'
169 else if (index(controlcard,'MCMA').gt.0) then
171 else if (index(controlcard,'MCEE').gt.0) then
173 else if (index(controlcard,'MULTCONF').gt.0) then
175 else if (index(controlcard,'MAP').gt.0) then
177 call readi(controlcard,'MAP',nmap,0)
178 else if (index(controlcard,'CSA').gt.0) then
179 write(*,*) "CSA not supported in this version"
182 crc else if (index(controlcard,'ZSCORE').gt.0) then
184 crc ZSCORE is rm from UNRES, modecalc=9 is available
187 cfcm else if (index(controlcard,'MCMF').gt.0) then
189 else if (index(controlcard,'SOFTREG').gt.0) then
191 else if (index(controlcard,'CHECK_BOND').gt.0) then
193 else if (index(controlcard,'TEST').gt.0) then
195 else if (index(controlcard,'MD').gt.0) then
197 else if (index(controlcard,'RE ').gt.0) then
201 lmuca=index(controlcard,'MUCA').gt.0
202 call readi(controlcard,'MUCADYN',mucadyn,0)
203 call readi(controlcard,'MUCASMOOTH',muca_smooth,0)
204 if (lmuca .and. (me.eq.king .or. .not.out1file ))
206 write (iout,*) 'MUCADYN=',mucadyn
207 write (iout,*) 'MUCASMOOTH=',muca_smooth
210 iscode=index(controlcard,'ONE_LETTER')
211 indphi=index(controlcard,'PHI')
212 indback=index(controlcard,'BACK')
213 iranconf=index(controlcard,'RAND_CONF')
214 i2ndstr=index(controlcard,'USE_SEC_PRED')
215 gradout=index(controlcard,'GRADOUT').gt.0
216 gnorm_check=index(controlcard,'GNORM_CHECK').gt.0
218 if(me.eq.king.or..not.out1file)
219 & write (iout,'(2a)') diagmeth(kdiag),
220 & ' routine used to diagonalize matrices.'
223 c--------------------------------------------------------------------------
224 subroutine read_REMDpar
228 implicit real*8 (a-h,o-z)
230 include 'COMMON.IOUNITS'
231 include 'COMMON.TIME1'
234 include 'COMMON.LANGEVIN'
236 include 'COMMON.LANGEVIN.lang0'
238 include 'COMMON.INTERACT'
239 include 'COMMON.NAMES'
241 include 'COMMON.REMD'
242 include 'COMMON.CONTROL'
243 include 'COMMON.SETUP'
245 character*320 controlcard
246 character*3200 controlcard1
247 integer iremd_m_total
249 if(me.eq.king.or..not.out1file)
250 & write (iout,*) "REMD setup"
252 call card_concat(controlcard)
253 call readi(controlcard,"NREP",nrep,3)
254 call readi(controlcard,"NSTEX",nstex,1000)
255 call reada(controlcard,"RETMIN",retmin,10.0d0)
256 call reada(controlcard,"RETMAX",retmax,1000.0d0)
257 mremdsync=(index(controlcard,'SYNC').gt.0)
258 call readi(controlcard,"NSYN",i_sync_step,100)
259 restart1file=(index(controlcard,'REST1FILE').gt.0)
260 traj1file=(index(controlcard,'TRAJ1FILE').gt.0)
261 call readi(controlcard,"TRAJCACHE",max_cache_traj_use,1)
262 if(max_cache_traj_use.gt.max_cache_traj)
263 & max_cache_traj_use=max_cache_traj
264 if(me.eq.king.or..not.out1file) then
265 cd if (traj1file) then
266 crc caching is in testing - NTWX is not ignored
267 cd write (iout,*) "NTWX value is ignored"
268 cd write (iout,*) " trajectory is stored to one file by master"
269 cd write (iout,*) " before exchange at NSTEX intervals"
271 write (iout,*) "NREP= ",nrep
272 write (iout,*) "NSTEX= ",nstex
273 write (iout,*) "SYNC= ",mremdsync
274 write (iout,*) "NSYN= ",i_sync_step
275 write (iout,*) "TRAJCACHE= ",max_cache_traj_use
278 t_exchange_only=(index(controlcard,'TONLY').gt.0)
279 call readi(controlcard,"HREMD",hremd,0)
280 if((me.eq.king.or..not.out1file).and.hremd.gt.0) then
281 write (iout,*) "Hamiltonian REMD with ",hremd," sets of weights"
283 if(usampl.and.hremd.gt.0) then
285 & "========== ERROR: USAMPL and HREMD cannot be used together"
287 call MPI_Abort(MPI_COMM_WORLD,IERROR,ERRCODE)
294 if (index(controlcard,'TLIST').gt.0) then
296 call card_concat(controlcard1)
297 read(controlcard1,*) (remd_t(i),i=1,nrep)
298 if(me.eq.king.or..not.out1file)
299 & write (iout,*)'tlist',(remd_t(i),i=1,nrep)
302 if (index(controlcard,'MLIST').gt.0) then
304 call card_concat(controlcard1)
305 read(controlcard1,*) (remd_m(i),i=1,nrep)
306 if(me.eq.king.or..not.out1file) then
307 write (iout,*)'mlist',(remd_m(i),i=1,nrep)
310 iremd_m_total=iremd_m_total+remd_m(i)
313 write (iout,*) 'Total number of replicas ',
314 & iremd_m_total*hremd
316 write (iout,*) 'Total number of replicas ',iremd_m_total
320 if(me.eq.king.or..not.out1file)
321 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of REMD run setup "
324 c--------------------------------------------------------------------------
325 subroutine read_MDpar
329 implicit real*8 (a-h,o-z)
331 include 'COMMON.IOUNITS'
332 include 'COMMON.TIME1'
335 include 'COMMON.LANGEVIN'
337 include 'COMMON.LANGEVIN.lang0'
339 include 'COMMON.INTERACT'
340 include 'COMMON.NAMES'
342 include 'COMMON.SETUP'
343 include 'COMMON.CONTROL'
344 include 'COMMON.SPLITELE'
346 character*320 controlcard
348 call card_concat(controlcard)
349 call readi(controlcard,"NSTEP",n_timestep,1000000)
350 call readi(controlcard,"NTWE",ntwe,100)
351 call readi(controlcard,"NTWX",ntwx,1000)
352 call reada(controlcard,"DT",d_time,1.0d-1)
353 call reada(controlcard,"DVMAX",dvmax,2.0d1)
354 call reada(controlcard,"DAMAX",damax,1.0d1)
355 call reada(controlcard,"EDRIFTMAX",edriftmax,1.0d+1)
356 call readi(controlcard,"LANG",lang,0)
357 RESPA = index(controlcard,"RESPA") .gt. 0
358 call readi(controlcard,"NTIME_SPLIT",ntime_split,1)
359 ntime_split0=ntime_split
360 call readi(controlcard,"MAXTIME_SPLIT",maxtime_split,64)
361 ntime_split0=ntime_split
362 call reada(controlcard,"R_CUT",r_cut,2.0d0)
363 call reada(controlcard,"LAMBDA",rlamb,0.3d0)
364 rest = index(controlcard,"REST").gt.0
365 tbf = index(controlcard,"TBF").gt.0
366 call readi(controlcard,"HMC",hmc,0)
367 tnp = index(controlcard,"NOSEPOINCARE99").gt.0
368 tnp1 = index(controlcard,"NOSEPOINCARE01").gt.0
369 tnh = index(controlcard,"NOSEHOOVER96").gt.0
370 if (RESPA.and.tnh)then
371 xiresp = index(controlcard,"XIRESP").gt.0
373 call reada(controlcard,"Q_NP",Q_np,0.1d0)
374 usampl = index(controlcard,"USAMPL").gt.0
376 mdpdb = index(controlcard,"MDPDB").gt.0
377 call reada(controlcard,"T_BATH",t_bath,300.0d0)
378 call reada(controlcard,"TAU_BATH",tau_bath,1.0d-1)
379 call reada(controlcard,"EQ_TIME",eq_time,1.0d+4)
380 call readi(controlcard,"RESET_MOMENT",count_reset_moment,1000)
381 if (count_reset_moment.eq.0) count_reset_moment=1000000000
382 call readi(controlcard,"RESET_VEL",count_reset_vel,1000)
383 reset_moment=lang.eq.0 .and. tbf .and. count_reset_moment.gt.0
384 reset_vel=lang.eq.0 .and. tbf .and. count_reset_vel.gt.0
385 if (count_reset_vel.eq.0) count_reset_vel=1000000000
386 large = index(controlcard,"LARGE").gt.0
387 print_compon = index(controlcard,"PRINT_COMPON").gt.0
388 rattle = index(controlcard,"RATTLE").gt.0
389 c if performing umbrella sampling, fragments constrained are read from the fragment file
395 if(me.eq.king.or..not.out1file) then
397 write (iout,'(27(1h=),a26,27(1h=))') " Parameters of the MD run "
399 write (iout,'(a)') "The units are:"
400 write (iout,'(a)') "positions: angstrom, time: 48.9 fs"
401 write (iout,'(2a)') "velocity: angstrom/(48.9 fs),",
402 & " acceleration: angstrom/(48.9 fs)**2"
403 write (iout,'(a)') "energy: kcal/mol, temperature: K"
405 write (iout,'(a60,i10)') "Number of time steps:",n_timestep
406 write (iout,'(a60,f10.5,a)')
407 & "Initial time step of numerical integration:",d_time,
409 write (iout,'(60x,f10.5,a)') d_time*48.9," fs"
411 write (iout,'(2a,i4,a)')
412 & "A-MTS algorithm used; initial time step for fast-varying",
413 & " short-range forces split into",ntime_split," steps."
414 write (iout,'(a,f5.2,a,f5.2)') "Short-range force cutoff",
415 & r_cut," lambda",rlamb
417 write (iout,'(2a,f10.5)')
418 & "Maximum acceleration threshold to reduce the time step",
419 & "/increase split number:",damax
420 write (iout,'(2a,f10.5)')
421 & "Maximum predicted energy drift to reduce the timestep",
422 & "/increase split number:",edriftmax
423 write (iout,'(a60,f10.5)')
424 & "Maximum velocity threshold to reduce velocities:",dvmax
425 write (iout,'(a60,i10)') "Frequency of property output:",ntwe
426 write (iout,'(a60,i10)') "Frequency of coordinate output:",ntwx
427 if (rattle) write (iout,'(a60)')
428 & "Rattle algorithm used to constrain the virtual bonds"
432 call reada(controlcard,"ETAWAT",etawat,0.8904d0)
433 call reada(controlcard,"RWAT",rwat,1.4d0)
434 call reada(controlcard,"SCAL_FRIC",scal_fric,2.0d-2)
435 surfarea=index(controlcard,"SURFAREA").gt.0
436 call readi(controlcard,"RESET_FRICMAT",reset_fricmat,1000)
437 if(me.eq.king.or..not.out1file)then
438 write (iout,'(/a,$)') "Langevin dynamics calculation"
441 & " with direct integration of Langevin equations"
442 else if (lang.eq.2) then
443 write (iout,'(a/)') " with TINKER stochasic MD integrator"
444 else if (lang.eq.3) then
445 write (iout,'(a/)') " with Ciccotti's stochasic MD integrator"
446 else if (lang.eq.4) then
447 write (iout,'(a/)') " in overdamped mode"
449 write (iout,'(//a,i5)')
450 & "=========== ERROR: Unknown Langevin dynamics mode:",lang
453 write (iout,'(a60,f10.5)') "Temperature:",t_bath
454 write (iout,'(a60,f10.5)') "Viscosity of the solvent:",etawat
455 write (iout,'(a60,f10.5)') "Radius of solvent molecule:",rwat
456 write (iout,'(a60,f10.5)')
457 & "Scaling factor of the friction forces:",scal_fric
458 if (surfarea) write (iout,'(2a,i10,a)')
459 & "Friction coefficients will be scaled by solvent-accessible",
460 & " surface area every",reset_fricmat," steps."
462 c Calculate friction coefficients and bounds of stochastic forces
463 eta=6*pi*cPoise*etawat
464 if(me.eq.king.or..not.out1file)
465 & write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:"
467 gamp=scal_fric*(pstok+rwat)*eta
468 stdfp=dsqrt(2*Rb*t_bath/d_time)
470 gamsc(i)=scal_fric*(restok(i)+rwat)*eta
471 stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
473 if(me.eq.king.or..not.out1file)then
474 write (iout,'(/2a/)')
475 & "Radii of site types and friction coefficients and std's of",
476 & " stochastic forces of fully exposed sites"
477 write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
479 write (iout,'(a5,f5.2,2f10.5)') restyp(i),restok(i),
480 & gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
484 if(me.eq.king.or..not.out1file)then
485 write (iout,'(a)') "Berendsen bath calculation"
486 write (iout,'(a60,f10.5)') "Temperature:",t_bath
487 write (iout,'(a60,f10.5)') "Coupling constant (tau):",tau_bath
489 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
490 & count_reset_moment," steps"
492 & write (iout,'(a,i10,a)')
493 & "Velocities will be reset at random every",count_reset_vel,
496 else if (tnp .or. tnp1 .or. tnh) then
497 if (tnp .or. tnp1) then
498 write (iout,'(a)') "Nose-Poincare bath calculation"
499 if (tnp) write (iout,'(a)')
500 & "J.Comput.Phys. 151 114 (1999) S.D.Bond B.J.Leimkuhler B.B.Laird"
501 if (tnp1) write (iout,'(a)') "JPSJ 70 75 (2001) S. Nose"
503 write (iout,'(a)') "Nose-Hoover bath calculation"
504 write (iout,'(a)') "Mol.Phys. 87 1117 (1996) Martyna et al."
514 WDTI(i) = 1.0*d_time/nresn
521 write (iout,'(a)') "NVT-XI-RESPA algorithm"
523 write (iout,'(a)') "NVT-XO-RESPA algorithm"
526 WDTIi(i) = 1.0*d_time/nresn/ntime_split
534 write (iout,'(a60,f10.5)') "Temperature:",t_bath
535 write (iout,'(a60,f10.5)') "Q =",Q_np
537 & write (iout,'(a,i10,a)') "Momenta will be reset at zero every",
538 & count_reset_moment," steps"
540 & write (iout,'(a,i10,a)')
541 & "Velocities will be reset at random every",count_reset_vel,
544 else if (hmc.gt.0) then
545 write (iout,'(a)') "Hybrid Monte Carlo calculation"
546 write (iout,'(a60,f10.5)') "Temperature:",t_bath
547 write (iout,'(a60,i10)')
548 & "Number of MD steps between Metropolis tests:",hmc
551 if(me.eq.king.or..not.out1file)
552 & write (iout,'(a31)') "Microcanonical mode calculation"
554 if(me.eq.king.or..not.out1file)then
555 if (rest) write (iout,'(/a/)') "===== Calculation restarted ===="
557 write(iout,*) "MD running with constraints."
558 write(iout,*) "Equilibration time ", eq_time, " mtus."
559 write(iout,*) "Constraining ", nfrag," fragments."
560 write(iout,*) "Length of each fragment, weight and q0:"
562 write (iout,*) "Set of restraints #",iset
564 write(iout,'(2i5,f8.1,f7.4)') ifrag(1,i,iset),
565 & ifrag(2,i,iset),wfrag(i,iset),qinfrag(i,iset)
567 write(iout,*) "constraints between ", npair, "fragments."
568 write(iout,*) "constraint pairs, weights and q0:"
570 write(iout,'(2i5,f8.1,f7.4)') ipair(1,i,iset),
571 & ipair(2,i,iset),wpair(i,iset),qinpair(i,iset)
573 write(iout,*) "angle constraints within ", nfrag_back,
574 & "backbone fragments."
575 write(iout,*) "fragment, weights:"
577 write(iout,'(2i5,3f8.1)') ifrag_back(1,i,iset),
578 & ifrag_back(2,i,iset),wfrag_back(1,i,iset),
579 & wfrag_back(2,i,iset),wfrag_back(3,i,iset)
582 iset=mod(kolor,nset)+1
585 if(me.eq.king.or..not.out1file)
586 & write (iout,'(/30(1h=),a,29(1h=)/)') " End of MD run setup "
589 c------------------------------------------------------------------------------
592 C Read molecular data.
594 implicit real*8 (a-h,o-z)
600 include 'COMMON.IOUNITS'
603 include 'COMMON.INTERACT'
604 include 'COMMON.LOCAL'
605 include 'COMMON.NAMES'
606 include 'COMMON.CHAIN'
607 include 'COMMON.FFIELD'
608 include 'COMMON.SBRIDGE'
609 include 'COMMON.HEADER'
610 include 'COMMON.CONTROL'
611 include 'COMMON.DBASE'
612 include 'COMMON.THREAD'
613 include 'COMMON.CONTACTS'
614 include 'COMMON.TORCNSTR'
615 include 'COMMON.TIME1'
616 include 'COMMON.BOUNDS'
618 include 'COMMON.REMD'
619 include 'COMMON.SETUP'
620 character*4 sequence(maxres)
622 double precision x(maxvar)
623 character*256 pdbfile
624 character*320 weightcard
625 character*80 weightcard_t,ucase
626 dimension itype_pdb(maxres)
627 common /pizda/ itype_pdb
628 logical seq_comp,fail
629 double precision energia(0:n_ene)
635 C Read weights of the subsequent energy terms.
648 if(me.eq.king.or..not.out1file) then
649 write (iout,*) 'Reading ',hremd,' sets of weights for HREMD'
650 write (iout,*) 'Current weights for processor ',
651 & me,' set ',i2set(me)
655 call card_concat(weightcard)
656 call reada(weightcard,'WLONG',wlong,1.0D0)
657 call reada(weightcard,'WSC',wsc,wlong)
658 call reada(weightcard,'WSCP',wscp,wlong)
659 call reada(weightcard,'WELEC',welec,1.0D0)
660 call reada(weightcard,'WVDWPP',wvdwpp,welec)
661 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
662 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
663 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
664 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
665 call reada(weightcard,'WTURN3',wturn3,1.0D0)
666 call reada(weightcard,'WTURN4',wturn4,1.0D0)
667 call reada(weightcard,'WTURN6',wturn6,1.0D0)
668 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
669 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
670 call reada(weightcard,'WBOND',wbond,1.0D0)
671 call reada(weightcard,'WTOR',wtor,1.0D0)
672 call reada(weightcard,'WTORD',wtor_d,1.0D0)
673 call reada(weightcard,'WANG',wang,1.0D0)
674 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
675 call reada(weightcard,'SCAL14',scal14,0.4D0)
676 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
677 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
678 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
679 call reada(weightcard,'TEMP0',temp0,300.0d0)
680 if (index(weightcard,'SOFT').gt.0) ipot=6
681 C 12/1/95 Added weight for the multi-body term WCORR
682 call reada(weightcard,'WCORRH',wcorr,1.0D0)
683 if (wcorr4.gt.0.0d0) wcorr=wcorr4
691 hweights(i,7)=wel_loc
694 hweights(i,10)=wturn6
696 hweights(i,12)=wscloc
698 hweights(i,14)=wtor_d
699 hweights(i,15)=wstrain
700 hweights(i,16)=wvdwpp
702 hweights(i,18)=scal14
703 hweights(i,21)=wsccor
708 weights(i)=hweights(i2set(me),i)
732 call card_concat(weightcard)
733 call reada(weightcard,'WLONG',wlong,1.0D0)
734 call reada(weightcard,'WSC',wsc,wlong)
735 call reada(weightcard,'WSCP',wscp,wlong)
736 call reada(weightcard,'WELEC',welec,1.0D0)
737 call reada(weightcard,'WVDWPP',wvdwpp,welec)
738 call reada(weightcard,'WEL_LOC',wel_loc,1.0D0)
739 call reada(weightcard,'WCORR4',wcorr4,0.0D0)
740 call reada(weightcard,'WCORR5',wcorr5,0.0D0)
741 call reada(weightcard,'WCORR6',wcorr6,0.0D0)
742 call reada(weightcard,'WTURN3',wturn3,1.0D0)
743 call reada(weightcard,'WTURN4',wturn4,1.0D0)
744 call reada(weightcard,'WTURN6',wturn6,1.0D0)
745 call reada(weightcard,'WSCCOR',wsccor,1.0D0)
746 call reada(weightcard,'WSTRAIN',wstrain,1.0D0)
747 call reada(weightcard,'WBOND',wbond,1.0D0)
748 call reada(weightcard,'WTOR',wtor,1.0D0)
749 call reada(weightcard,'WTORD',wtor_d,1.0D0)
750 call reada(weightcard,'WANG',wang,1.0D0)
751 call reada(weightcard,'WSCLOC',wscloc,1.0D0)
752 call reada(weightcard,'SCAL14',scal14,0.4D0)
753 call reada(weightcard,'SCALSCP',scalscp,1.0d0)
754 call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
755 call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
756 call reada(weightcard,'TEMP0',temp0,300.0d0)
757 if (index(weightcard,'SOFT').gt.0) ipot=6
758 C 12/1/95 Added weight for the multi-body term WCORR
759 call reada(weightcard,'WCORRH',wcorr,1.0D0)
760 if (wcorr4.gt.0.0d0) wcorr=wcorr4
782 if(me.eq.king.or..not.out1file)
783 & write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
784 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
786 10 format (/'Energy-term weights (unscaled):'//
787 & 'WSCC= ',f10.6,' (SC-SC)'/
788 & 'WSCP= ',f10.6,' (SC-p)'/
789 & 'WELEC= ',f10.6,' (p-p electr)'/
790 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
791 & 'WBOND= ',f10.6,' (stretching)'/
792 & 'WANG= ',f10.6,' (bending)'/
793 & 'WSCLOC= ',f10.6,' (SC local)'/
794 & 'WTOR= ',f10.6,' (torsional)'/
795 & 'WTORD= ',f10.6,' (double torsional)'/
796 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
797 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
798 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
799 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
800 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
801 & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
802 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
803 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
804 & 'WTURN6= ',f10.6,' (turns, 6th order)')
805 if(me.eq.king.or..not.out1file)then
806 if (wcorr4.gt.0.0d0) then
807 write (iout,'(/2a/)') 'Local-electrostatic type correlation ',
808 & 'between contact pairs of peptide groups'
809 write (iout,'(2(a,f5.3/))')
810 & 'Cutoff on 4-6th order correlation terms: ',cutoff_corr,
811 & 'Range of quenching the correlation terms:',2*delt_corr
812 else if (wcorr.gt.0.0d0) then
813 write (iout,'(/2a/)') 'Hydrogen-bonding correlation ',
814 & 'between contact pairs of peptide groups'
816 write (iout,'(a,f8.3)')
817 & 'Scaling factor of 1,4 SC-p interactions:',scal14
818 write (iout,'(a,f8.3)')
819 & 'General scaling factor of SC-p interactions:',scalscp
821 r0_corr=cutoff_corr-delt_corr
823 aad(i,1)=scalscp*aad(i,1)
824 aad(i,2)=scalscp*aad(i,2)
825 bad(i,1)=scalscp*bad(i,1)
826 bad(i,2)=scalscp*bad(i,2)
828 call rescale_weights(t_bath)
829 if(me.eq.king.or..not.out1file)
830 & write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
831 & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
833 22 format (/'Energy-term weights (scaled):'//
834 & 'WSCC= ',f10.6,' (SC-SC)'/
835 & 'WSCP= ',f10.6,' (SC-p)'/
836 & 'WELEC= ',f10.6,' (p-p electr)'/
837 & 'WVDWPP= ',f10.6,' (p-p VDW)'/
838 & 'WBOND= ',f10.6,' (stretching)'/
839 & 'WANG= ',f10.6,' (bending)'/
840 & 'WSCLOC= ',f10.6,' (SC local)'/
841 & 'WTOR= ',f10.6,' (torsional)'/
842 & 'WTORD= ',f10.6,' (double torsional)'/
843 & 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
844 & 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
845 & 'WCORR4= ',f10.6,' (multi-body 4th order)'/
846 & 'WCORR5= ',f10.6,' (multi-body 5th order)'/
847 & 'WCORR6= ',f10.6,' (multi-body 6th order)'/
848 & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
849 & 'WTURN3= ',f10.6,' (turns, 3rd order)'/
850 & 'WTURN4= ',f10.6,' (turns, 4th order)'/
851 & 'WTURN6= ',f10.6,' (turns, 6th order)')
852 if(me.eq.king.or..not.out1file)
853 & write (iout,*) "Reference temperature for weights calculation:",
855 call reada(weightcard,"D0CM",d0cm,3.78d0)
856 call reada(weightcard,"AKCM",akcm,15.1d0)
857 call reada(weightcard,"AKTH",akth,11.0d0)
858 call reada(weightcard,"AKCT",akct,12.0d0)
859 call reada(weightcard,"V1SS",v1ss,-1.08d0)
860 call reada(weightcard,"V2SS",v2ss,7.61d0)
861 call reada(weightcard,"V3SS",v3ss,13.7d0)
862 call reada(weightcard,"EBR",ebr,-5.50D0)
863 if(me.eq.king.or..not.out1file) then
864 write (iout,*) "Parameters of the SS-bond potential:"
865 write (iout,*) "D0CM",d0cm," AKCM",akcm," AKTH",akth,
867 write (iout,*) "V1SS",v1ss," V2SS",v2ss," V3SS",v3ss
868 write (iout,*) "EBR",ebr
869 print *,'indpdb=',indpdb,' pdbref=',pdbref
871 if (indpdb.gt.0 .or. pdbref) then
872 read(inp,'(a)') pdbfile
873 if(me.eq.king.or..not.out1file)
874 & write (iout,'(2a)') 'PDB data will be read from file ',
875 & pdbfile(:ilen(pdbfile))
876 open(ipdbin,file=pdbfile,status='old',err=33)
878 33 write (iout,'(a)') 'Error opening PDB file.'
881 c print *,'Begin reading pdb data'
883 c print *,'Finished reading pdb data'
884 if(me.eq.king.or..not.out1file)
885 & write (iout,'(a,i3,a,i3)')'nsup=',nsup,
886 & ' nstart_sup=',nstart_sup
888 itype_pdb(i)=itype(i)
892 nct=nstart_sup+nsup-1
893 call contact(.false.,ncont_ref,icont_ref,co)
896 if(me.eq.king.or..not.out1file)
897 & write(iout,*)'Adding sidechains'
904 do while (fail.and.nsi.le.maxsi)
905 call gen_side(iti,theta(i+1),alph(i),omeg(i),fail)
908 if(fail) write(iout,*)'Adding sidechain failed for res ',
909 & i,' after ',nsi,' trials'
914 if (indpdb.eq.0) then
915 C Read sequence if not taken from the pdb file.
917 c print *,'nres=',nres
918 if (iscode.gt.0) then
919 read (inp,'(80a1)') (sequence(i)(1:1),i=1,nres)
921 read (inp,'(20(1x,a3))') (sequence(i),i=1,nres)
923 C Convert sequence to numeric code
925 itype(i)=rescode(i,sequence(i),iscode)
927 C Assign initial virtual bond lengths
933 vbld(i+nres)=dsc(itype(i))
934 vbld_inv(i+nres)=dsc_inv(itype(i))
935 c write (iout,*) "i",i," itype",itype(i),
936 c & " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
940 c print '(20i4)',(itype(i),i=1,nres)
943 if (itype(i).eq.21 .or. itype(i+1).eq.21) then
945 if (itype(i).eq.21) then
949 else if (itype(i+1).ne.20) then
951 else if (itype(i).ne.20) then
958 if(me.eq.king.or..not.out1file)then
959 write (iout,*) "ITEL"
961 write (iout,*) i,itype(i),itel(i)
963 print *,'Call Read_Bridge.'
966 C 8/13/98 Set limits to generating the dihedral angles
971 read (inp,*) ndih_constr
972 if (ndih_constr.gt.0) then
974 read (inp,*) (idih_constr(i),phi0(i),drange(i),i=1,ndih_constr)
975 if(me.eq.king.or..not.out1file)then
977 & 'There are',ndih_constr,' constraints on phi angles.'
979 write (iout,'(i5,2f8.3)') idih_constr(i),phi0(i),drange(i)
983 phi0(i)=deg2rad*phi0(i)
984 drange(i)=deg2rad*drange(i)
986 if(me.eq.king.or..not.out1file)
987 & write (iout,*) 'FTORS',ftors
990 phibound(1,ii) = phi0(i)-drange(i)
991 phibound(2,ii) = phi0(i)+drange(i)
998 write (iout,'(a)') 'Boundaries in phi angle sampling:'
1000 write (iout,'(a3,i5,2f10.1)')
1001 & restyp(itype(i)),i,phibound(1,i)*rad2deg,phibound(2,i)*rad2deg
1007 cd print *,'NNT=',NNT,' NCT=',NCT
1008 if (itype(1).eq.21) nnt=2
1009 if (itype(nres).eq.21) nct=nct-1
1011 if(me.eq.king.or..not.out1file)
1012 & write (iout,'(a,i3)') 'nsup=',nsup
1014 if (nsup.le.(nct-nnt+1)) then
1015 do i=0,nct-nnt+1-nsup
1016 if (seq_comp(itype(nnt+i),itype_pdb(nstart_sup),nsup)) then
1022 & 'Error - sequences to be superposed do not match.'
1025 do i=0,nsup-(nct-nnt+1)
1026 if (seq_comp(itype(nnt),itype_pdb(nstart_sup+i),nct-nnt+1))
1028 nstart_sup=nstart_sup+i
1034 & 'Error - sequences to be superposed do not match.'
1037 if (nsup.eq.0) nsup=nct-nnt
1038 if (nstart_sup.eq.0) nstart_sup=nnt
1039 if (nstart_seq.eq.0) nstart_seq=nnt
1040 if(me.eq.king.or..not.out1file)
1041 & write (iout,*) 'nsup=',nsup,' nstart_sup=',nstart_sup,
1042 & ' nstart_seq=',nstart_seq
1044 c--- Zscore rms -------
1045 if (nz_start.eq.0) nz_start=nnt
1046 if (nz_end.eq.0 .and. nsup.gt.0) then
1048 else if (nz_end.eq.0) then
1051 if(me.eq.king.or..not.out1file)then
1052 write (iout,*) 'NZ_START=',nz_start,' NZ_END=',nz_end
1053 write (iout,*) 'IZ_SC=',iz_sc
1055 c----------------------
1058 if (.not.pdbref) then
1059 call read_angles(inp,*38)
1061 38 write (iout,'(a)') 'Error reading reference structure.'
1063 call MPI_Finalize(MPI_COMM_WORLD,IERROR)
1064 stop 'Error reading reference structure'
1068 czscore call geom_to_var(nvar,coord_exp_zs(1,1))
1077 call contact(.true.,ncont_ref,icont_ref,co)
1079 if(me.eq.king.or..not.out1file)
1080 & write (iout,*) 'Contact order:',co
1082 if(me.eq.king.or..not.out1file)
1083 & write (2,*) 'Shifting contacts:',nstart_seq,nstart_sup
1086 icont_ref(j,i)=icont_ref(j,i)+nstart_seq-nstart_sup
1088 if(me.eq.king.or..not.out1file)
1089 & write (2,*) i,' ',restyp(itype(icont_ref(1,i))),' ',
1090 & icont_ref(1,i),' ',
1091 & restyp(itype(icont_ref(2,i))),' ',icont_ref(2,i)
1095 c write (iout,*) "constr_dist",constr_dist,nstart_sup,nsup
1096 if (constr_dist.gt.0) then
1097 call read_dist_constr
1100 c write (iout,*) "After read_dist_constr nhpb",nhpb
1102 if (indpdb.eq.0 .and. modecalc.ne.2 .and. modecalc.ne.4
1103 & .and. modecalc.ne.8 .and. modecalc.ne.9 .and.
1104 & modecalc.ne.10) then
1105 C If input structure hasn't been supplied from the PDB file read or generate
1107 if (iranconf.eq.0 .and. .not. extconf) then
1108 if(me.eq.king.or..not.out1file .and.fg_rank.eq.0)
1109 & write (iout,'(a)') 'Initial geometry will be read in.'
1111 read(inp,'(8f10.5)',end=36,err=36)
1112 & ((c(l,k),l=1,3),k=1,nres),
1113 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1114 call int_from_cart1(.false.)
1117 dc(j,i)=c(j,i+1)-c(j,i)
1118 dc_norm(j,i)=dc_norm(j,i)*vbld_inv(i+1)
1122 if (itype(i).ne.10) then
1124 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1125 dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
1131 call read_angles(inp,*36)
1134 36 write (iout,'(a)') 'Error reading angle file.'
1136 call mpi_finalize( MPI_COMM_WORLD,IERR )
1138 stop 'Error reading angle file.'
1140 else if (extconf) then
1141 if(me.eq.king.or..not.out1file .and. fg_rank.eq.0)
1142 & write (iout,'(a)') 'Extended chain initial geometry.'
1144 theta(i)=90d0*deg2rad
1147 phi(i)=180d0*deg2rad
1150 alph(i)=110d0*deg2rad
1153 omeg(i)=-120d0*deg2rad
1156 if(me.eq.king.or..not.out1file)
1157 & write (iout,'(a)') 'Random-generated initial geometry.'
1161 if (me.eq.king .or. fg_rank.eq.0 .and. (
1162 & modecalc.eq.12 .or. modecalc.eq.14) ) then
1166 call gen_rand_conf(itmp,*30)
1168 30 write (iout,*) 'Failed to generate random conformation',
1169 & ', itrial=',itrial
1170 write (*,*) 'Processor:',me,
1171 & ' Failed to generate random conformation',
1181 write (iout,'(a,i3,a)') 'Processor:',me,
1182 & ' error in generating random conformation.'
1183 write (*,'(a,i3,a)') 'Processor:',me,
1184 & ' error in generating random conformation.'
1187 call MPI_Abort(mpi_comm_world,error_msg,ierrcode)
1194 elseif (modecalc.eq.4) then
1195 read (inp,'(a)') intinname
1196 open (intin,file=intinname,status='old',err=333)
1197 if (me.eq.king .or. .not.out1file.and.fg_rank.eq.0)
1198 & write (iout,'(a)') 'intinname',intinname
1199 write (*,'(a)') 'Processor',myrank,' intinname',intinname
1201 333 write (iout,'(2a)') 'Error opening angle file ',intinname
1203 call MPI_Finalize(MPI_COMM_WORLD,IERR)
1205 stop 'Error opening angle file.'
1209 C Generate distance constraints, if the PDB structure is to be regularized.
1210 if (nthread.gt.0) then
1211 call read_threadbase
1214 if (me.eq.king .or. .not. out1file)
1216 if (ns.gt.0 .and. (me.eq.king .or. .not.out1file) ) then
1217 write (iout,'(/a,i3,a)')
1218 & 'The chain contains',ns,' disulfide-bridging cysteines.'
1219 write (iout,'(20i4)') (iss(i),i=1,ns)
1220 write (iout,'(/a/)') 'Pre-formed links are:'
1226 if (me.eq.king.or..not.out1file)
1227 & write (iout,'(2a,i3,3a,i3,a,3f10.3)')
1228 & restyp(it1),'(',i1,') -- ',restyp(it2),'(',i2,')',dhpb(i),
1233 if (i2ndstr.gt.0) call secstrp2dihc
1234 c call geom_to_var(nvar,x)
1235 c call etotal(energia(0))
1236 c call enerprint(energia(0))
1237 c call briefout(0,etot)
1239 cd write (iout,'(2(a,i3))') 'NNT',NNT,' NCT',NCT
1240 cd write (iout,'(a)') 'Variable list:'
1241 cd write (iout,'(i4,f10.5)') (i,rad2deg*x(i),i=1,nvar)
1243 if (me.eq.king .or. (fg_rank.eq.0 .and. .not.out1file))
1244 & write (iout,'(//80(1h*)/20x,a,i4,a/80(1h*)//)')
1245 & 'Processor',myrank,': end reading molecular data.'
1249 c--------------------------------------------------------------------------
1250 logical function seq_comp(itypea,itypeb,length)
1252 integer length,itypea(length),itypeb(length)
1255 if (itypea(i).ne.itypeb(i)) then
1263 c-----------------------------------------------------------------------------
1264 subroutine read_bridge
1265 C Read information about disulfide bridges.
1266 implicit real*8 (a-h,o-z)
1267 include 'DIMENSIONS'
1271 include 'COMMON.IOUNITS'
1272 include 'COMMON.GEO'
1273 include 'COMMON.VAR'
1274 include 'COMMON.INTERACT'
1275 include 'COMMON.LOCAL'
1276 include 'COMMON.NAMES'
1277 include 'COMMON.CHAIN'
1278 include 'COMMON.FFIELD'
1279 include 'COMMON.SBRIDGE'
1280 include 'COMMON.HEADER'
1281 include 'COMMON.CONTROL'
1282 include 'COMMON.DBASE'
1283 include 'COMMON.THREAD'
1284 include 'COMMON.TIME1'
1285 include 'COMMON.SETUP'
1286 C Read bridging residues.
1287 read (inp,*) ns,(iss(i),i=1,ns)
1289 if(me.eq.king.or..not.out1file)
1290 & write (iout,*) 'ns=',ns,' iss:',(iss(i),i=1,ns)
1291 C Check whether the specified bridging residues are cystines.
1293 if (itype(iss(i)).ne.1) then
1294 if (me.eq.king.or..not.out1file) write (iout,'(2a,i3,a)')
1295 & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
1296 & ' can form a disulfide bridge?!!!'
1297 write (*,'(2a,i3,a)')
1298 & 'Do you REALLY think that the residue ',restyp(iss(i)),i,
1299 & ' can form a disulfide bridge?!!!'
1301 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1306 C Read preformed bridges.
1308 read (inp,*) nss,(ihpb(i),jhpb(i),i=1,nss)
1309 write (iout,*) 'nss=',nss,' ihpb,jhpb: ',(ihpb(i),jhpb(i),i=1,nss)
1312 C Check if the residues involved in bridges are in the specified list of
1313 C bridging residues.
1316 if (ihpb(i).eq.ihpb(j).or.ihpb(i).eq.jhpb(j)
1317 & .or.jhpb(i).eq.ihpb(j).or.jhpb(i).eq.jhpb(j)) then
1318 write (iout,'(a,i3,a)') 'Disulfide pair',i,
1319 & ' contains residues present in other pairs.'
1320 write (*,'(a,i3,a)') 'Disulfide pair',i,
1321 & ' contains residues present in other pairs.'
1323 call MPI_Finalize(MPI_COMM_WORLD,ierror)
1329 if (ihpb(i).eq.iss(j)) goto 10
1331 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1334 if (jhpb(i).eq.iss(j)) goto 20
1336 write (iout,'(a,i3,a)') 'Pair',i,' contains unknown cystine.'
1342 ihpb(i)=ihpb(i)+nres
1343 jhpb(i)=jhpb(i)+nres
1349 c----------------------------------------------------------------------------
1350 subroutine read_x(kanal,*)
1351 implicit real*8 (a-h,o-z)
1352 include 'DIMENSIONS'
1353 include 'COMMON.GEO'
1354 include 'COMMON.VAR'
1355 include 'COMMON.CHAIN'
1356 include 'COMMON.IOUNITS'
1357 include 'COMMON.CONTROL'
1358 include 'COMMON.LOCAL'
1359 include 'COMMON.INTERACT'
1360 c Read coordinates from input
1362 read(kanal,'(8f10.5)',end=10,err=10)
1363 & ((c(l,k),l=1,3),k=1,nres),
1364 & ((c(l,k+nres),l=1,3),k=nnt,nct)
1367 c(j,2*nres)=c(j,nres)
1369 call int_from_cart1(.false.)
1372 dc(j,i)=c(j,i+1)-c(j,i)
1373 dc_norm(j,i)=dc(j,i)*vbld_inv(i+1)
1377 if (itype(i).ne.10) then
1379 dc(j,i+nres)=c(j,i+nres)-c(j,i)
1380 dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
1388 c----------------------------------------------------------------------------
1389 subroutine read_threadbase
1390 implicit real*8 (a-h,o-z)
1391 include 'DIMENSIONS'
1392 include 'COMMON.IOUNITS'
1393 include 'COMMON.GEO'
1394 include 'COMMON.VAR'
1395 include 'COMMON.INTERACT'
1396 include 'COMMON.LOCAL'
1397 include 'COMMON.NAMES'
1398 include 'COMMON.CHAIN'
1399 include 'COMMON.FFIELD'
1400 include 'COMMON.SBRIDGE'
1401 include 'COMMON.HEADER'
1402 include 'COMMON.CONTROL'
1403 include 'COMMON.DBASE'
1404 include 'COMMON.THREAD'
1405 include 'COMMON.TIME1'
1406 C Read pattern database for threading.
1407 read (icbase,*) nseq
1409 read (icbase,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1410 & nres_base(2,i),nres_base(3,i)
1411 read (icbase,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1413 c write (iout,'(i5,2x,a8,2i4)') nres_base(1,i),str_nam(i),
1414 c & nres_base(2,i),nres_base(3,i)
1415 c write (iout,'(9f8.3)') ((cart_base(k,j,i),k=1,3),j=1,
1419 if (weidis.eq.0.0D0) weidis=0.1D0
1428 read (inp,*) nexcl,(iexam(1,i),iexam(2,i),i=1,nexcl)
1429 write (iout,'(a,i5)') 'nexcl: ',nexcl
1430 write (iout,'(2i5)') (iexam(1,i),iexam(2,i),i=1,nexcl)
1433 c------------------------------------------------------------------------------
1434 subroutine setup_var
1435 implicit real*8 (a-h,o-z)
1436 include 'DIMENSIONS'
1437 include 'COMMON.IOUNITS'
1438 include 'COMMON.GEO'
1439 include 'COMMON.VAR'
1440 include 'COMMON.INTERACT'
1441 include 'COMMON.LOCAL'
1442 include 'COMMON.NAMES'
1443 include 'COMMON.CHAIN'
1444 include 'COMMON.FFIELD'
1445 include 'COMMON.SBRIDGE'
1446 include 'COMMON.HEADER'
1447 include 'COMMON.CONTROL'
1448 include 'COMMON.DBASE'
1449 include 'COMMON.THREAD'
1450 include 'COMMON.TIME1'
1451 C Set up variable list.
1457 if (itype(i).ne.10) then
1459 ialph(i,1)=nvar+nside
1463 if (indphi.gt.0) then
1465 else if (indback.gt.0) then
1470 cd write (iout,'(3i4)') (i,ialph(i,1),ialph(i,2),i=2,nres-1)
1473 c----------------------------------------------------------------------------
1474 subroutine gen_dist_constr
1475 C Generate CA distance constraints.
1476 implicit real*8 (a-h,o-z)
1477 include 'DIMENSIONS'
1478 include 'COMMON.IOUNITS'
1479 include 'COMMON.GEO'
1480 include 'COMMON.VAR'
1481 include 'COMMON.INTERACT'
1482 include 'COMMON.LOCAL'
1483 include 'COMMON.NAMES'
1484 include 'COMMON.CHAIN'
1485 include 'COMMON.FFIELD'
1486 include 'COMMON.SBRIDGE'
1487 include 'COMMON.HEADER'
1488 include 'COMMON.CONTROL'
1489 include 'COMMON.DBASE'
1490 include 'COMMON.THREAD'
1491 include 'COMMON.TIME1'
1492 dimension itype_pdb(maxres)
1493 common /pizda/ itype_pdb
1495 cd print *,'gen_dist_constr: nnt=',nnt,' nct=',nct
1496 cd write (2,*) 'gen_dist_constr: nnt=',nnt,' nct=',nct,
1497 cd & ' nstart_sup',nstart_sup,' nstart_seq',nstart_seq,
1499 do i=nstart_sup,nstart_sup+nsup-1
1500 cd write (2,*) 'i',i,' seq ',restyp(itype(i+nstart_seq-nstart_sup)),
1501 cd & ' seq_pdb', restyp(itype_pdb(i))
1502 do j=i+2,nstart_sup+nsup-1
1504 ihpb(nhpb)=i+nstart_seq-nstart_sup
1505 jhpb(nhpb)=j+nstart_seq-nstart_sup
1507 dhpb(nhpb)=dist(i,j)
1510 cd write (iout,'(a)') 'Distance constraints:'
1515 cd if (ii.gt.nres) then
1520 cd write (iout,'(a,1x,a,i4,3x,a,1x,a,i4,2f10.3)')
1521 cd & restyp(itype(ii)),iden,ii,restyp(itype(jj)),iden,jj,
1522 cd & dhpb(i),forcon(i)
1526 c----------------------------------------------------------------------------
1528 implicit real*8 (a-h,o-z)
1529 include 'DIMENSIONS'
1530 include 'COMMON.MAP'
1531 include 'COMMON.IOUNITS'
1532 character*3 angid(4) /'THE','PHI','ALP','OME'/
1533 character*80 mapcard,ucase
1535 read (inp,'(a)') mapcard
1536 mapcard=ucase(mapcard)
1537 if (index(mapcard,'PHI').gt.0) then
1539 else if (index(mapcard,'THE').gt.0) then
1541 else if (index(mapcard,'ALP').gt.0) then
1543 else if (index(mapcard,'OME').gt.0) then
1546 write(iout,'(a)')'Error - illegal variable spec in MAP card.'
1547 stop 'Error - illegal variable spec in MAP card.'
1549 call readi (mapcard,'RES1',res1(imap),0)
1550 call readi (mapcard,'RES2',res2(imap),0)
1551 if (res1(imap).eq.0) then
1552 res1(imap)=res2(imap)
1553 else if (res2(imap).eq.0) then
1554 res2(imap)=res1(imap)
1556 if(res1(imap)*res2(imap).eq.0 .or. res1(imap).gt.res2(imap))then
1558 & 'Error - illegal definition of variable group in MAP.'
1559 stop 'Error - illegal definition of variable group in MAP.'
1561 call reada(mapcard,'FROM',ang_from(imap),0.0D0)
1562 call reada(mapcard,'TO',ang_to(imap),0.0D0)
1563 call readi(mapcard,'NSTEP',nstep(imap),0)
1564 if (ang_from(imap).eq.ang_to(imap) .or. nstep(imap).eq.0) then
1566 & 'Illegal boundary and/or step size specification in MAP.'
1567 stop 'Illegal boundary and/or step size specification in MAP.'
1572 c----------------------------------------------------------------------------
1573 csa subroutine csaread
1574 csa implicit real*8 (a-h,o-z)
1575 csa include 'DIMENSIONS'
1576 csa include 'COMMON.IOUNITS'
1577 csa include 'COMMON.GEO'
1578 csa include 'COMMON.CSA'
1579 csa include 'COMMON.BANK'
1580 csa include 'COMMON.CONTROL'
1581 csa character*80 ucase
1582 csa character*620 mcmcard
1583 csa call card_concat(mcmcard)
1585 csa call readi(mcmcard,'NCONF',nconf,50)
1586 csa call readi(mcmcard,'NADD',nadd,0)
1587 csa call readi(mcmcard,'JSTART',jstart,1)
1588 csa call readi(mcmcard,'JEND',jend,1)
1589 csa call readi(mcmcard,'NSTMAX',nstmax,500000)
1590 csa call readi(mcmcard,'N0',n0,1)
1591 csa call readi(mcmcard,'N1',n1,6)
1592 csa call readi(mcmcard,'N2',n2,4)
1593 csa call readi(mcmcard,'N3',n3,0)
1594 csa call readi(mcmcard,'N4',n4,0)
1595 csa call readi(mcmcard,'N5',n5,0)
1596 csa call readi(mcmcard,'N6',n6,10)
1597 csa call readi(mcmcard,'N7',n7,0)
1598 csa call readi(mcmcard,'N8',n8,0)
1599 csa call readi(mcmcard,'N9',n9,0)
1600 csa call readi(mcmcard,'N14',n14,0)
1601 csa call readi(mcmcard,'N15',n15,0)
1602 csa call readi(mcmcard,'N16',n16,0)
1603 csa call readi(mcmcard,'N17',n17,0)
1604 csa call readi(mcmcard,'N18',n18,0)
1606 csa vdisulf=(index(mcmcard,'DYNSS').gt.0)
1608 csa call readi(mcmcard,'NDIFF',ndiff,2)
1609 csa call reada(mcmcard,'DIFFCUT',diffcut,0.0d0)
1610 csa call readi(mcmcard,'IS1',is1,1)
1611 csa call readi(mcmcard,'IS2',is2,8)
1612 csa call readi(mcmcard,'NRAN0',nran0,4)
1613 csa call readi(mcmcard,'NRAN1',nran1,2)
1614 csa call readi(mcmcard,'IRR',irr,1)
1615 csa call readi(mcmcard,'NSEED',nseed,20)
1616 csa call readi(mcmcard,'NTOTAL',ntotal,10000)
1617 csa call reada(mcmcard,'CUT1',cut1,2.0d0)
1618 csa call reada(mcmcard,'CUT2',cut2,5.0d0)
1619 csa call reada(mcmcard,'ESTOP',estop,-3000.0d0)
1620 csa call readi(mcmcard,'ICMAX',icmax,3)
1621 csa call readi(mcmcard,'IRESTART',irestart,0)
1622 csac!bankt call readi(mcmcard,'NBANKTM',ntbankm,0)
1625 csa call reada(mcmcard,'DELE',dele,20.0d0)
1626 csa call reada(mcmcard,'DIFCUT',difcut,720.0d0)
1627 csa call readi(mcmcard,'IREF',iref,0)
1628 csa call reada(mcmcard,'RMSCUT',rmscut,4.0d0)
1629 csa call reada(mcmcard,'PNCCUT',pnccut,0.5d0)
1630 csa call readi(mcmcard,'NCONF_IN',nconf_in,0)
1631 csa call reada(mcmcard,'RDIH_BIAS',rdih_bias,0.5d0)
1632 csa write (iout,*) "NCONF_IN",nconf_in
1635 c----------------------------------------------------------------------------
1636 cfmc subroutine mcmfread
1637 cfmc implicit real*8 (a-h,o-z)
1638 cfmc include 'DIMENSIONS'
1639 cfmc include 'COMMON.MCMF'
1640 cfmc include 'COMMON.IOUNITS'
1641 cfmc include 'COMMON.GEO'
1642 cfmc character*80 ucase
1643 cfmc character*620 mcmcard
1644 cfmc call card_concat(mcmcard)
1646 cfmc call readi(mcmcard,'MAXRANT',maxrant,1000)
1647 cfmc write(iout,*)'MAXRANT=',maxrant
1648 cfmc call readi(mcmcard,'MAXFAM',maxfam,maxfam_p)
1649 cfmc write(iout,*)'MAXFAM=',maxfam
1650 cfmc call readi(mcmcard,'NNET1',nnet1,5)
1651 cfmc write(iout,*)'NNET1=',nnet1
1652 cfmc call readi(mcmcard,'NNET2',nnet2,4)
1653 cfmc write(iout,*)'NNET2=',nnet2
1654 cfmc call readi(mcmcard,'NNET3',nnet3,4)
1655 cfmc write(iout,*)'NNET3=',nnet3
1656 cfmc call readi(mcmcard,'ILASTT',ilastt,0)
1657 cfmc write(iout,*)'ILASTT=',ilastt
1658 cfmc call readi(mcmcard,'MAXSTR',maxstr,maxstr_mcmf)
1659 cfmc write(iout,*)'MAXSTR=',maxstr
1660 cfmc maxstr_f=maxstr/maxfam
1661 cfmc write(iout,*)'MAXSTR_F=',maxstr_f
1662 cfmc call readi(mcmcard,'NMCMF',nmcmf,10)
1663 cfmc write(iout,*)'NMCMF=',nmcmf
1664 cfmc call readi(mcmcard,'IFOCUS',ifocus,nmcmf)
1665 cfmc write(iout,*)'IFOCUS=',ifocus
1666 cfmc call readi(mcmcard,'NLOCMCMF',nlocmcmf,1000)
1667 cfmc write(iout,*)'NLOCMCMF=',nlocmcmf
1668 cfmc call readi(mcmcard,'INTPRT',intprt,1000)
1669 cfmc write(iout,*)'INTPRT=',intprt
1670 cfmc call readi(mcmcard,'IPRT',iprt,100)
1671 cfmc write(iout,*)'IPRT=',iprt
1672 cfmc call readi(mcmcard,'IMAXTR',imaxtr,100)
1673 cfmc write(iout,*)'IMAXTR=',imaxtr
1674 cfmc call readi(mcmcard,'MAXEVEN',maxeven,1000)
1675 cfmc write(iout,*)'MAXEVEN=',maxeven
1676 cfmc call readi(mcmcard,'MAXEVEN1',maxeven1,3)
1677 cfmc write(iout,*)'MAXEVEN1=',maxeven1
1678 cfmc call readi(mcmcard,'INIMIN',inimin,200)
1679 cfmc write(iout,*)'INIMIN=',inimin
1680 cfmc call readi(mcmcard,'NSTEPMCMF',nstepmcmf,10)
1681 cfmc write(iout,*)'NSTEPMCMF=',nstepmcmf
1682 cfmc call readi(mcmcard,'NTHREAD',nthread,5)
1683 cfmc write(iout,*)'NTHREAD=',nthread
1684 cfmc call readi(mcmcard,'MAXSTEPMCMF',maxstepmcmf,2500)
1685 cfmc write(iout,*)'MAXSTEPMCMF=',maxstepmcmf
1686 cfmc call readi(mcmcard,'MAXPERT',maxpert,9)
1687 cfmc write(iout,*)'MAXPERT=',maxpert
1688 cfmc call readi(mcmcard,'IRMSD',irmsd,1)
1689 cfmc write(iout,*)'IRMSD=',irmsd
1690 cfmc call reada(mcmcard,'DENEMIN',denemin,0.01D0)
1691 cfmc write(iout,*)'DENEMIN=',denemin
1692 cfmc call reada(mcmcard,'RCUT1S',rcut1s,3.5D0)
1693 cfmc write(iout,*)'RCUT1S=',rcut1s
1694 cfmc call reada(mcmcard,'RCUT1E',rcut1e,2.0D0)
1695 cfmc write(iout,*)'RCUT1E=',rcut1e
1696 cfmc call reada(mcmcard,'RCUT2S',rcut2s,0.5D0)
1697 cfmc write(iout,*)'RCUT2S=',rcut2s
1698 cfmc call reada(mcmcard,'RCUT2E',rcut2e,0.1D0)
1699 cfmc write(iout,*)'RCUT2E=',rcut2e
1700 cfmc call reada(mcmcard,'DPERT1',d_pert1,180.0D0)
1701 cfmc write(iout,*)'DPERT1=',d_pert1
1702 cfmc call reada(mcmcard,'DPERT1A',d_pert1a,180.0D0)
1703 cfmc write(iout,*)'DPERT1A=',d_pert1a
1704 cfmc call reada(mcmcard,'DPERT2',d_pert2,90.0D0)
1705 cfmc write(iout,*)'DPERT2=',d_pert2
1706 cfmc call reada(mcmcard,'DPERT2A',d_pert2a,45.0D0)
1707 cfmc write(iout,*)'DPERT2A=',d_pert2a
1708 cfmc call reada(mcmcard,'DPERT2B',d_pert2b,90.0D0)
1709 cfmc write(iout,*)'DPERT2B=',d_pert2b
1710 cfmc call reada(mcmcard,'DPERT2C',d_pert2c,60.0D0)
1711 cfmc write(iout,*)'DPERT2C=',d_pert2c
1712 cfmc d_pert1=deg2rad*d_pert1
1713 cfmc d_pert1a=deg2rad*d_pert1a
1714 cfmc d_pert2=deg2rad*d_pert2
1715 cfmc d_pert2a=deg2rad*d_pert2a
1716 cfmc d_pert2b=deg2rad*d_pert2b
1717 cfmc d_pert2c=deg2rad*d_pert2c
1718 cfmc call reada(mcmcard,'KT_MCMF1',kt_mcmf1,1.0D0)
1719 cfmc write(iout,*)'KT_MCMF1=',kt_mcmf1
1720 cfmc call reada(mcmcard,'KT_MCMF2',kt_mcmf2,1.0D0)
1721 cfmc write(iout,*)'KT_MCMF2=',kt_mcmf2
1722 cfmc call reada(mcmcard,'DKT_MCMF1',dkt_mcmf1,10.0D0)
1723 cfmc write(iout,*)'DKT_MCMF1=',dkt_mcmf1
1724 cfmc call reada(mcmcard,'DKT_MCMF2',dkt_mcmf2,1.0D0)
1725 cfmc write(iout,*)'DKT_MCMF2=',dkt_mcmf2
1726 cfmc call reada(mcmcard,'RCUTINI',rcutini,3.5D0)
1727 cfmc write(iout,*)'RCUTINI=',rcutini
1728 cfmc call reada(mcmcard,'GRAT',grat,0.5D0)
1729 cfmc write(iout,*)'GRAT=',grat
1730 cfmc call reada(mcmcard,'BIAS_MCMF',bias_mcmf,0.0D0)
1731 cfmc write(iout,*)'BIAS_MCMF=',bias_mcmf
1735 c----------------------------------------------------------------------------
1737 implicit real*8 (a-h,o-z)
1738 include 'DIMENSIONS'
1739 include 'COMMON.MCM'
1740 include 'COMMON.MCE'
1741 include 'COMMON.IOUNITS'
1743 character*320 mcmcard
1744 call card_concat(mcmcard)
1745 call readi(mcmcard,'MAXACC',maxacc,100)
1746 call readi(mcmcard,'MAX_MCM_IT',max_mcm_it,10000)
1747 call readi(mcmcard,'MAXTRIAL',maxtrial,100)
1748 call readi(mcmcard,'MAXTRIAL_ITER',maxtrial_iter,1000)
1749 call readi(mcmcard,'MAXREPM',maxrepm,200)
1750 call reada(mcmcard,'RANFRACT',RanFract,0.5D0)
1751 call reada(mcmcard,'POOL_FRACT',pool_fraction,0.01D0)
1752 call reada(mcmcard,'OVERLAP',overlap_cut,1.0D3)
1753 call reada(mcmcard,'E_UP',e_up,5.0D0)
1754 call reada(mcmcard,'DELTE',delte,0.1D0)
1755 call readi(mcmcard,'NSWEEP',nsweep,5)
1756 call readi(mcmcard,'NSTEPH',nsteph,0)
1757 call readi(mcmcard,'NSTEPC',nstepc,0)
1758 call reada(mcmcard,'TMIN',tmin,298.0D0)
1759 call reada(mcmcard,'TMAX',tmax,298.0D0)
1760 call readi(mcmcard,'NWINDOW',nwindow,0)
1761 call readi(mcmcard,'PRINT_MC',print_mc,0)
1762 print_stat=(index(mcmcard,'NO_PRINT_STAT').le.0)
1763 print_int=(index(mcmcard,'NO_PRINT_INT').le.0)
1764 ent_read=(index(mcmcard,'ENT_READ').gt.0)
1765 call readi(mcmcard,'SAVE_FREQ',save_frequency,1000)
1766 call readi(mcmcard,'MESSAGE_FREQ',message_frequency,1000)
1767 call readi(mcmcard,'POOL_READ_FREQ',pool_read_freq,5000)
1768 call readi(mcmcard,'POOL_SAVE_FREQ',pool_save_freq,1000)
1769 call readi(mcmcard,'PRINT_FREQ',print_freq,1000)
1770 if (nwindow.gt.0) then
1771 read (inp,*) (winstart(i),winend(i),i=1,nwindow)
1773 winlen(i)=winend(i)-winstart(i)+1
1776 if (tmax.lt.tmin) tmax=tmin
1777 if (tmax.eq.tmin) then
1781 if (nstepc.gt.0 .and. nsteph.gt.0) then
1782 tsteph=(tmax/tmin)**(1.0D0/(nsteph+0.0D0))
1783 tstepc=(tmax/tmin)**(1.0D0/(nstepc+0.0D0))
1785 C Probabilities of different move types
1786 sumpro_type(0)=0.0D0
1787 call reada(mcmcard,'MULTI_BOND',sumpro_type(1),1.0d0)
1788 call reada(mcmcard,'ONE_ANGLE' ,sumpro_type(2),2.0d0)
1789 sumpro_type(2)=sumpro_type(1)+sumpro_type(2)
1790 call reada(mcmcard,'THETA' ,sumpro_type(3),0.0d0)
1791 sumpro_type(3)=sumpro_type(2)+sumpro_type(3)
1792 call reada(mcmcard,'SIDE_CHAIN',sumpro_type(4),0.5d0)
1793 sumpro_type(4)=sumpro_type(3)+sumpro_type(4)
1795 print *,'i',i,' sumprotype',sumpro_type(i)
1796 sumpro_type(i)=sumpro_type(i)/sumpro_type(MaxMoveType)
1797 print *,'i',i,' sumprotype',sumpro_type(i)
1801 c----------------------------------------------------------------------------
1802 subroutine read_minim
1803 implicit real*8 (a-h,o-z)
1804 include 'DIMENSIONS'
1805 include 'COMMON.MINIM'
1806 include 'COMMON.IOUNITS'
1808 character*320 minimcard
1809 call card_concat(minimcard)
1810 call readi(minimcard,'MAXMIN',maxmin,2000)
1811 call readi(minimcard,'MAXFUN',maxfun,5000)
1812 call readi(minimcard,'MINMIN',minmin,maxmin)
1813 call readi(minimcard,'MINFUN',minfun,maxmin)
1814 call reada(minimcard,'TOLF',tolf,1.0D-2)
1815 call reada(minimcard,'RTOLF',rtolf,1.0D-4)
1816 print_min_stat=min0(index(minimcard,'PRINT_MIN_STAT'),1)
1817 print_min_res=min0(index(minimcard,'PRINT_MIN_RES'),1)
1818 print_min_ini=min0(index(minimcard,'PRINT_MIN_INI'),1)
1819 write (iout,'(/80(1h*)/20x,a/80(1h*))')
1820 & 'Options in energy minimization:'
1821 write (iout,'(4(a,i5),a,1pe14.5,a,1pe14.5)')
1822 & 'MaxMin:',MaxMin,' MaxFun:',MaxFun,
1823 & 'MinMin:',MinMin,' MinFun:',MinFun,
1824 & ' TolF:',TolF,' RTolF:',RTolF
1827 c----------------------------------------------------------------------------
1828 subroutine read_angles(kanal,*)
1829 implicit real*8 (a-h,o-z)
1830 include 'DIMENSIONS'
1831 include 'COMMON.GEO'
1832 include 'COMMON.VAR'
1833 include 'COMMON.CHAIN'
1834 include 'COMMON.IOUNITS'
1835 include 'COMMON.CONTROL'
1836 c Read angles from input
1838 read (kanal,*,err=10,end=10) (theta(i),i=3,nres)
1839 read (kanal,*,err=10,end=10) (phi(i),i=4,nres)
1840 read (kanal,*,err=10,end=10) (alph(i),i=2,nres-1)
1841 read (kanal,*,err=10,end=10) (omeg(i),i=2,nres-1)
1844 c 9/7/01 avoid 180 deg valence angle
1845 if (theta(i).gt.179.99d0) theta(i)=179.99d0
1847 theta(i)=deg2rad*theta(i)
1848 phi(i)=deg2rad*phi(i)
1849 alph(i)=deg2rad*alph(i)
1850 omeg(i)=deg2rad*omeg(i)
1855 c----------------------------------------------------------------------------
1856 subroutine reada(rekord,lancuch,wartosc,default)
1858 character*(*) rekord,lancuch
1859 double precision wartosc,default
1862 iread=index(rekord,lancuch)
1863 if (iread.eq.0) then
1867 iread=iread+ilen(lancuch)+1
1868 read (rekord(iread:),*,err=10,end=10) wartosc
1873 c----------------------------------------------------------------------------
1874 subroutine readi(rekord,lancuch,wartosc,default)
1876 character*(*) rekord,lancuch
1877 integer wartosc,default
1880 iread=index(rekord,lancuch)
1881 if (iread.eq.0) then
1885 iread=iread+ilen(lancuch)+1
1886 read (rekord(iread:),*,err=10,end=10) wartosc
1891 c----------------------------------------------------------------------------
1892 subroutine multreadi(rekord,lancuch,tablica,dim,default)
1895 integer tablica(dim),default
1896 character*(*) rekord,lancuch
1903 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1904 if (iread.eq.0) return
1905 iread=iread+ilen(lancuch)+1
1906 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1909 c----------------------------------------------------------------------------
1910 subroutine multreada(rekord,lancuch,tablica,dim,default)
1913 double precision tablica(dim),default
1914 character*(*) rekord,lancuch
1921 iread=index(rekord,lancuch(:ilen(lancuch))//"=")
1922 if (iread.eq.0) return
1923 iread=iread+ilen(lancuch)+1
1924 read (rekord(iread:),*,end=10,err=10) (tablica(i),i=1,dim)
1927 c----------------------------------------------------------------------------
1928 subroutine openunits
1929 implicit real*8 (a-h,o-z)
1930 include 'DIMENSIONS'
1933 character*16 form,nodename
1936 include 'COMMON.SETUP'
1937 include 'COMMON.IOUNITS'
1939 include 'COMMON.CONTROL'
1940 integer lenpre,lenpot,ilen,lentmp
1942 character*3 out1file_text,ucase
1945 c print *,"Processor",myrank,"fg_rank",fg_rank," entered openunits"
1946 call getenv_loc("PREFIX",prefix)
1948 call getenv_loc("POT",pot)
1949 call getenv_loc("DIRTMP",tmpdir)
1950 call getenv_loc("CURDIR",curdir)
1951 call getenv_loc("OUT1FILE",out1file_text)
1952 c print *,"Processor",myrank,"fg_rank",fg_rank," did GETENV"
1953 out1file_text=ucase(out1file_text)
1954 if (out1file_text(1:1).eq."Y") then
1957 out1file=fg_rank.gt.0
1962 if (lentmp.gt.0) then
1963 write (*,'(80(1h!))')
1964 write (*,'(a,19x,a,19x,a)') "!"," A T T E N T I O N ","!"
1965 write (*,'(80(1h!))')
1966 write (*,*)"All output files will be on node /tmp directory."
1968 call MPI_GET_PROCESSOR_NAME( nodename, nodelen, IERROR )
1969 if (me.eq.king) then
1970 write (*,*) "The master node is ",nodename
1971 else if (fg_rank.eq.0) then
1972 write (*,*) "I am the CG slave node ",nodename
1974 write (*,*) "I am the FG slave node ",nodename
1977 PREFIX = tmpdir(:lentmp)//'/'//prefix(:lenpre)
1978 lenpre = lentmp+lenpre+1
1980 entname=prefix(:lenpre)//'_'//pot(:lenpot)//'.entr'
1981 C Get the names and open the input files
1982 #if defined(WINIFL) || defined(WINPGI)
1983 open(1,file=pref_orig(:ilen(pref_orig))//
1984 & '.inp',status='old',readonly,shared)
1985 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
1986 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
1987 C Get parameter filenames and open the parameter files.
1988 call getenv_loc('BONDPAR',bondname)
1989 open (ibond,file=bondname,status='old',readonly,shared)
1990 call getenv_loc('THETPAR',thetname)
1991 open (ithep,file=thetname,status='old',readonly,shared)
1993 call getenv_loc('THETPARPDB',thetname_pdb)
1994 open (ithep_pdb,file=thetname_pdb,status='old',readonly,shared)
1996 call getenv_loc('ROTPAR',rotname)
1997 open (irotam,file=rotname,status='old',readonly,shared)
1999 call getenv_loc('ROTPARPDB',rotname_pdb)
2000 open (irotam_pdb,file=rotname_pdb,status='old',readonly,shared)
2002 call getenv_loc('TORPAR',torname)
2003 open (itorp,file=torname,status='old',readonly,shared)
2004 call getenv_loc('TORDPAR',tordname)
2005 open (itordp,file=tordname,status='old',readonly,shared)
2006 call getenv_loc('FOURIER',fouriername)
2007 open (ifourier,file=fouriername,status='old',readonly,shared)
2008 call getenv_loc('ELEPAR',elename)
2009 open (ielep,file=elename,status='old',readonly,shared)
2010 call getenv_loc('SIDEPAR',sidename)
2011 open (isidep,file=sidename,status='old',readonly,shared)
2012 #elif (defined CRAY) || (defined AIX)
2013 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2015 c print *,"Processor",myrank," opened file 1"
2016 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2017 c print *,"Processor",myrank," opened file 9"
2018 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2019 C Get parameter filenames and open the parameter files.
2020 call getenv_loc('BONDPAR',bondname)
2021 open (ibond,file=bondname,status='old',action='read')
2022 c print *,"Processor",myrank," opened file IBOND"
2023 call getenv_loc('THETPAR',thetname)
2024 open (ithep,file=thetname,status='old',action='read')
2025 c print *,"Processor",myrank," opened file ITHEP"
2027 call getenv_loc('THETPARPDB',thetname_pdb)
2028 open (ithep_pdb,file=thetname_pdb,status='old',action='read')
2030 call getenv_loc('ROTPAR',rotname)
2031 open (irotam,file=rotname,status='old',action='read')
2032 c print *,"Processor",myrank," opened file IROTAM"
2034 call getenv_loc('ROTPARPDB',rotname_pdb)
2035 open (irotam_pdb,file=rotname_pdb,status='old',action='read')
2037 call getenv_loc('TORPAR',torname)
2038 open (itorp,file=torname,status='old',action='read')
2039 c print *,"Processor",myrank," opened file ITORP"
2040 call getenv_loc('TORDPAR',tordname)
2041 open (itordp,file=tordname,status='old',action='read')
2042 c print *,"Processor",myrank," opened file ITORDP"
2043 call getenv_loc('SCCORPAR',sccorname)
2044 open (isccor,file=sccorname,status='old',action='read')
2045 c print *,"Processor",myrank," opened file ISCCOR"
2046 call getenv_loc('FOURIER',fouriername)
2047 open (ifourier,file=fouriername,status='old',action='read')
2048 c print *,"Processor",myrank," opened file IFOURIER"
2049 call getenv_loc('ELEPAR',elename)
2050 open (ielep,file=elename,status='old',action='read')
2051 c print *,"Processor",myrank," opened file IELEP"
2052 call getenv_loc('SIDEPAR',sidename)
2053 open (isidep,file=sidename,status='old',action='read')
2054 c print *,"Processor",myrank," opened file ISIDEP"
2055 c print *,"Processor",myrank," opened parameter files"
2057 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old')
2058 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2059 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2060 C Get parameter filenames and open the parameter files.
2061 call getenv_loc('BONDPAR',bondname)
2062 open (ibond,file=bondname,status='old')
2063 call getenv_loc('THETPAR',thetname)
2064 open (ithep,file=thetname,status='old')
2066 call getenv_loc('THETPARPDB',thetname_pdb)
2067 open (ithep_pdb,file=thetname_pdb,status='old')
2069 call getenv_loc('ROTPAR',rotname)
2070 open (irotam,file=rotname,status='old')
2072 call getenv_loc('ROTPARPDB',rotname_pdb)
2073 open (irotam_pdb,file=rotname_pdb,status='old')
2075 call getenv_loc('TORPAR',torname)
2076 open (itorp,file=torname,status='old')
2077 call getenv_loc('TORDPAR',tordname)
2078 open (itordp,file=tordname,status='old')
2079 call getenv_loc('SCCORPAR',sccorname)
2080 open (isccor,file=sccorname,status='old')
2081 call getenv_loc('FOURIER',fouriername)
2082 open (ifourier,file=fouriername,status='old')
2083 call getenv_loc('ELEPAR',elename)
2084 open (ielep,file=elename,status='old')
2085 call getenv_loc('SIDEPAR',sidename)
2086 open (isidep,file=sidename,status='old')
2088 open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',
2090 open (9,file=prefix(:ilen(prefix))//'.intin',status='unknown')
2091 C open (18,file=prefix(:ilen(prefix))//'.entin',status='unknown')
2092 C Get parameter filenames and open the parameter files.
2093 call getenv_loc('BONDPAR',bondname)
2094 open (ibond,file=bondname,status='old',readonly)
2095 call getenv_loc('THETPAR',thetname)
2096 open (ithep,file=thetname,status='old',readonly)
2098 call getenv_loc('THETPARPDB',thetname_pdb)
2099 print *,"thetname_pdb ",thetname_pdb
2100 open (ithep_pdb,file=thetname_pdb,status='old',readonly)
2101 print *,ithep_pdb," opened"
2103 call getenv_loc('ROTPAR',rotname)
2104 open (irotam,file=rotname,status='old',readonly)
2106 call getenv_loc('ROTPARPDB',rotname_pdb)
2107 open (irotam_pdb,file=rotname_pdb,status='old',readonly)
2109 call getenv_loc('TORPAR',torname)
2110 open (itorp,file=torname,status='old',readonly)
2111 call getenv_loc('TORDPAR',tordname)
2112 open (itordp,file=tordname,status='old',readonly)
2113 call getenv_loc('SCCORPAR',sccorname)
2114 open (isccor,file=sccorname,status='old',readonly)
2115 call getenv_loc('FOURIER',fouriername)
2116 open (ifourier,file=fouriername,status='old',readonly)
2117 call getenv_loc('ELEPAR',elename)
2118 open (ielep,file=elename,status='old',readonly)
2119 call getenv_loc('SIDEPAR',sidename)
2120 open (isidep,file=sidename,status='old',readonly)
2124 C 8/9/01 In the newest version SCp interaction constants are read from a file
2125 C Use -DOLDSCP to use hard-coded constants instead.
2127 call getenv_loc('SCPPAR',scpname)
2128 #if defined(WINIFL) || defined(WINPGI)
2129 open (iscpp,file=scpname,status='old',readonly,shared)
2130 #elif (defined CRAY) || (defined AIX)
2131 open (iscpp,file=scpname,status='old',action='read')
2133 open (iscpp,file=scpname,status='old')
2135 open (iscpp,file=scpname,status='old',readonly)
2138 call getenv_loc('PATTERN',patname)
2139 #if defined(WINIFL) || defined(WINPGI)
2140 open (icbase,file=patname,status='old',readonly,shared)
2141 #elif (defined CRAY) || (defined AIX)
2142 open (icbase,file=patname,status='old',action='read')
2144 open (icbase,file=patname,status='old')
2146 open (icbase,file=patname,status='old',readonly)
2149 C Open output file only for CG processes
2150 c print *,"Processor",myrank," fg_rank",fg_rank
2151 if (fg_rank.eq.0) then
2153 if (nodes.eq.1) then
2156 npos = dlog10(dfloat(nodes-1))+1
2158 if (npos.lt.3) npos=3
2159 write (liczba,'(i1)') npos
2160 form = '(bz,i'//liczba(:ilen(liczba))//'.'//liczba(:ilen(liczba))
2162 write (liczba,form) me
2163 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)//
2164 & liczba(:ilen(liczba))
2165 intname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2167 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//liczba(:ilen(liczba))
2169 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//
2170 & liczba(:ilen(liczba))//'.mol2'
2171 statname=prefix(:lenpre)//'_'//pot(:lenpot)//
2172 & liczba(:ilen(liczba))//'.stat'
2174 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2175 & //liczba(:ilen(liczba))//'.stat')
2176 rest2name=prefix(:ilen(prefix))//"_"//liczba(:ilen(liczba))
2179 qname=prefix(:lenpre)//'_'//pot(:lenpot)//
2180 & liczba(:ilen(liczba))//'.const'
2185 outname=prefix(:lenpre)//'.out_'//pot(:lenpot)
2186 intname=prefix(:lenpre)//'_'//pot(:lenpot)//'.int'
2187 pdbname=prefix(:lenpre)//'_'//pot(:lenpot)//'.pdb'
2188 mol2name=prefix(:lenpre)//'_'//pot(:lenpot)//'.mol2'
2189 statname=prefix(:lenpre)//'_'//pot(:lenpot)//'.stat'
2191 & call copy_to_tmp(pref_orig(:ilen(pref_orig))//'_'//pot(:lenpot)
2193 rest2name=prefix(:ilen(prefix))//'.rst'
2195 qname=prefix(:lenpre)//'_'//pot(:lenpot)//'.const'
2198 #if defined(AIX) || defined(PGI)
2199 if (me.eq.king .or. .not. out1file)
2200 & open(iout,file=outname,status='unknown')
2202 if (fg_rank.gt.0) then
2203 write (liczba,'(i3.3)') myrank/nfgtasks
2204 write (ll,'(bz,i3.3)') fg_rank
2205 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2210 open(igeom,file=intname,status='unknown',position='append')
2211 open(ipdb,file=pdbname,status='unknown')
2212 open(imol2,file=mol2name,status='unknown')
2213 open(istat,file=statname,status='unknown',position='append')
2215 c1out open(iout,file=outname,status='unknown')
2218 if (me.eq.king .or. .not.out1file)
2219 & open(iout,file=outname,status='unknown')
2221 if (fg_rank.gt.0) then
2222 write (liczba,'(i3.3)') myrank/nfgtasks
2223 write (ll,'(bz,i3.3)') fg_rank
2224 open(iout,file="debug"//liczba(:ilen(liczba))//"."//ll,
2229 open(igeom,file=intname,status='unknown',access='append')
2230 open(ipdb,file=pdbname,status='unknown')
2231 open(imol2,file=mol2name,status='unknown')
2232 open(istat,file=statname,status='unknown',access='append')
2234 c1out open(iout,file=outname,status='unknown')
2237 csa csa_rbank=prefix(:lenpre)//'.CSA.rbank'
2238 csa csa_seed=prefix(:lenpre)//'.CSA.seed'
2239 csa csa_history=prefix(:lenpre)//'.CSA.history'
2240 csa csa_bank=prefix(:lenpre)//'.CSA.bank'
2241 csa csa_bank1=prefix(:lenpre)//'.CSA.bank1'
2242 csa csa_alpha=prefix(:lenpre)//'.CSA.alpha'
2243 csa csa_alpha1=prefix(:lenpre)//'.CSA.alpha1'
2244 csac!bankt csa_bankt=prefix(:lenpre)//'.CSA.bankt'
2245 csa csa_int=prefix(:lenpre)//'.int'
2246 csa csa_bank_reminimized=prefix(:lenpre)//'.CSA.bank_reminimized'
2247 csa csa_native_int=prefix(:lenpre)//'.CSA.native.int'
2248 csa csa_in=prefix(:lenpre)//'.CSA.in'
2249 c print *,"Processor",myrank,"fg_rank",fg_rank," opened files"
2252 write (iout,'(80(1h-))')
2253 write (iout,'(30x,a)') "FILE ASSIGNMENT"
2254 write (iout,'(80(1h-))')
2255 write (iout,*) "Input file : ",
2256 & pref_orig(:ilen(pref_orig))//'.inp'
2257 write (iout,*) "Output file : ",
2258 & outname(:ilen(outname))
2260 write (iout,*) "Sidechain potential file : ",
2261 & sidename(:ilen(sidename))
2263 write (iout,*) "SCp potential file : ",
2264 & scpname(:ilen(scpname))
2266 write (iout,*) "Electrostatic potential file : ",
2267 & elename(:ilen(elename))
2268 write (iout,*) "Cumulant coefficient file : ",
2269 & fouriername(:ilen(fouriername))
2270 write (iout,*) "Torsional parameter file : ",
2271 & torname(:ilen(torname))
2272 write (iout,*) "Double torsional parameter file : ",
2273 & tordname(:ilen(tordname))
2274 write (iout,*) "SCCOR parameter file : ",
2275 & sccorname(:ilen(sccorname))
2276 write (iout,*) "Bond & inertia constant file : ",
2277 & bondname(:ilen(bondname))
2278 write (iout,*) "Bending parameter file : ",
2279 & thetname(:ilen(thetname))
2280 write (iout,*) "Rotamer parameter file : ",
2281 & rotname(:ilen(rotname))
2282 write (iout,*) "Threading database : ",
2283 & patname(:ilen(patname))
2285 &write (iout,*)" DIRTMP : ",
2287 write (iout,'(80(1h-))')
2291 c----------------------------------------------------------------------------
2292 subroutine card_concat(card)
2293 implicit real*8 (a-h,o-z)
2294 include 'DIMENSIONS'
2295 include 'COMMON.IOUNITS'
2297 character*80 karta,ucase
2299 read (inp,'(a)') karta
2302 do while (karta(80:80).eq.'&')
2303 card=card(:ilen(card)+1)//karta(:79)
2304 read (inp,'(a)') karta
2307 card=card(:ilen(card)+1)//karta
2310 c----------------------------------------------------------------------------------
2312 implicit real*8 (a-h,o-z)
2313 include 'DIMENSIONS'
2314 include 'COMMON.CHAIN'
2315 include 'COMMON.IOUNITS'
2317 open(irest2,file=rest2name,status='unknown')
2318 read(irest2,*) totT,EK,potE,totE,t_bath
2320 read(irest2,'(3e15.5)') (d_t(j,i),j=1,3)
2323 read(irest2,'(3e15.5)') (dc(j,i),j=1,3)
2326 read (irest2,*) iset
2331 c---------------------------------------------------------------------------------
2332 subroutine read_fragments
2333 implicit real*8 (a-h,o-z)
2334 include 'DIMENSIONS'
2338 include 'COMMON.SETUP'
2339 include 'COMMON.CHAIN'
2340 include 'COMMON.IOUNITS'
2342 include 'COMMON.CONTROL'
2343 read(inp,*) nset,nfrag,npair,nfrag_back
2344 if(me.eq.king.or..not.out1file)
2345 & write(iout,*) "nset",nset," nfrag",nfrag," npair",npair,
2346 & " nfrag_back",nfrag_back
2348 read(inp,*) mset(iset)
2350 read(inp,*) wfrag(i,iset),ifrag(1,i,iset),ifrag(2,i,iset),
2352 if(me.eq.king.or..not.out1file)
2353 & write(iout,*) "R ",i,wfrag(i,iset),ifrag(1,i,iset),
2354 & ifrag(2,i,iset), qinfrag(i,iset)
2357 read(inp,*) wpair(i,iset),ipair(1,i,iset),ipair(2,i,iset),
2359 if(me.eq.king.or..not.out1file)
2360 & write(iout,*) "R ",i,wpair(i,iset),ipair(1,i,iset),
2361 & ipair(2,i,iset), qinpair(i,iset)
2364 read(inp,*) wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2365 & wfrag_back(3,i,iset),
2366 & ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2367 if(me.eq.king.or..not.out1file)
2368 & write(iout,*) "A",i,wfrag_back(1,i,iset),wfrag_back(2,i,iset),
2369 & wfrag_back(3,i,iset),ifrag_back(1,i,iset),ifrag_back(2,i,iset)
2374 c-------------------------------------------------------------------------------
2375 subroutine read_dist_constr
2376 implicit real*8 (a-h,o-z)
2377 include 'DIMENSIONS'
2381 include 'COMMON.SETUP'
2382 include 'COMMON.CONTROL'
2383 include 'COMMON.CHAIN'
2384 include 'COMMON.IOUNITS'
2385 include 'COMMON.SBRIDGE'
2386 integer ifrag_(2,100),ipair_(2,100)
2387 double precision wfrag_(100),wpair_(100)
2388 character*500 controlcard
2389 c write (iout,*) "Calling read_dist_constr"
2390 c write (iout,*) "nres",nres," nstart_sup",nstart_sup," nsup",nsup
2392 call card_concat(controlcard)
2393 call readi(controlcard,"NFRAG",nfrag_,0)
2394 call readi(controlcard,"NPAIR",npair_,0)
2395 call readi(controlcard,"NDIST",ndist_,0)
2396 call reada(controlcard,'DIST_CUT',dist_cut,5.0d0)
2397 call multreadi(controlcard,"IFRAG",ifrag_(1,1),2*nfrag_,0)
2398 call multreadi(controlcard,"IPAIR",ipair_(1,1),2*npair_,0)
2399 call multreada(controlcard,"WFRAG",wfrag_(1),nfrag_,0.0d0)
2400 call multreada(controlcard,"WPAIR",wpair_(1),npair_,0.0d0)
2401 c write (iout,*) "NFRAG",nfrag_," NPAIR",npair_," NDIST",ndist_
2402 c write (iout,*) "IFRAG"
2404 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2406 c write (iout,*) "IPAIR"
2408 c write (iout,*) i,ipair_(1,i),ipair_(2,i),wpair_(i)
2410 if (.not.refstr .and. nfrag.gt.0) then
2412 & "ERROR: no reference structure to compute distance restraints"
2414 & "Restraints must be specified explicitly (NDIST=number)"
2417 if (nfrag.lt.2 .and. npair.gt.0) then
2418 write (iout,*) "ERROR: Less than 2 fragments specified",
2419 & " but distance restraints between pairs requested"
2424 if (ifrag_(1,i).lt.nstart_sup) ifrag_(1,i)=nstart_sup
2425 if (ifrag_(2,i).gt.nstart_sup+nsup-1)
2426 & ifrag_(2,i)=nstart_sup+nsup-1
2427 c write (iout,*) i,ifrag_(1,i),ifrag_(2,i),wfrag_(i)
2429 if (wfrag_(i).gt.0.0d0) then
2430 do j=ifrag_(1,i),ifrag_(2,i)-1
2431 do k=j+1,ifrag_(2,i)
2432 write (iout,*) "j",j," k",k
2434 if (constr_dist.eq.1) then
2439 forcon(nhpb)=wfrag_(i)
2440 else if (constr_dist.eq.2) then
2441 if (ddjk.le.dist_cut) then
2446 forcon(nhpb)=wfrag_(i)
2453 forcon(nhpb)=wfrag_(i)*dexp(-0.5d0*(ddjk/dist_cut)**2)
2456 if (.not.out1file .or. me.eq.king)
2457 & write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2458 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2460 write (iout,'(a,3i5,f8.2,1pe12.2)') "+dist.constr ",
2461 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2468 if (wpair_(i).gt.0.0d0) then
2476 do j=ifrag_(1,ii),ifrag_(2,ii)
2477 do k=ifrag_(1,jj),ifrag_(2,jj)
2481 forcon(nhpb)=wpair_(i)
2482 dhpb(nhpb)=dist(j,k)
2484 if (.not.out1file .or. me.eq.king)
2485 & write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2486 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2488 write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
2489 & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
2496 read (inp,*) ihpb(nhpb+1),jhpb(nhpb+1),dhpb(i),dhpb1(i),
2497 & ibecarb(i),forcon(nhpb+1)
2498 if (forcon(nhpb+1).gt.0.0d0) then
2500 if (ibecarb(i).gt.0) then
2501 ihpb(i)=ihpb(i)+nres
2502 jhpb(i)=jhpb(i)+nres
2504 if (dhpb(nhpb).eq.0.0d0)
2505 & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
2509 if (.not.out1file .or. me.eq.king) then
2512 write (iout,'(a,3i5,2f8.2,i2,f10.1)') "+dist.constr ",
2513 & i,ihpb(i),jhpb(i),dhpb(i),dhpb1(i),ibecarb(i),forcon(i)
2521 c-------------------------------------------------------------------------------
2523 subroutine flush(iu)
2528 subroutine flush(iu)
2533 c------------------------------------------------------------------------------
2534 subroutine copy_to_tmp(source)
2535 include "DIMENSIONS"
2536 include "COMMON.IOUNITS"
2537 character*(*) source
2538 character* 256 tmpfile
2542 tmpfile=curdir(:ilen(curdir))//"/"//source(:ilen(source))
2543 inquire(file=tmpfile,exist=ex)
2545 write (*,*) "Copying ",tmpfile(:ilen(tmpfile)),
2546 & " to temporary directory..."
2547 write (*,*) "/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir
2548 call system("/bin/cp "//tmpfile(:ilen(tmpfile))//" "//tmpdir)
2552 c------------------------------------------------------------------------------
2553 subroutine move_from_tmp(source)
2554 include "DIMENSIONS"
2555 include "COMMON.IOUNITS"
2556 character*(*) source
2559 write (*,*) "Moving ",source(:ilen(source)),
2560 & " from temporary directory to working directory"
2561 write (*,*) "/bin/mv "//source(:ilen(source))//" "//curdir
2562 call system("/bin/mv "//source(:ilen(source))//" "//curdir)
2565 c------------------------------------------------------------------------------
2566 subroutine random_init(seed)
2568 C Initialize random number generator
2570 implicit real*8 (a-h,o-z)
2571 include 'DIMENSIONS'
2577 logical OKRandom, prng_restart
2579 integer iseed_array(4)
2581 include 'COMMON.IOUNITS'
2582 include 'COMMON.TIME1'
2583 include 'COMMON.THREAD'
2584 include 'COMMON.SBRIDGE'
2585 include 'COMMON.CONTROL'
2586 include 'COMMON.MCM'
2587 include 'COMMON.MAP'
2588 include 'COMMON.HEADER'
2589 csa include 'COMMON.CSA'
2590 include 'COMMON.CHAIN'
2591 include 'COMMON.MUCA'
2593 include 'COMMON.FFIELD'
2594 include 'COMMON.SETUP'
2595 iseed=-dint(dabs(seed))
2596 if (iseed.eq.0) then
2597 write (iout,'(/80(1h*)/20x,a/80(1h*))')
2598 & 'Random seed undefined. The program will stop.'
2599 write (*,'(/80(1h*)/20x,a/80(1h*))')
2600 & 'Random seed undefined. The program will stop.'
2602 call mpi_finalize(mpi_comm_world,ierr)
2604 stop 'Bad random seed.'
2607 if (fg_rank.eq.0) then
2611 if(me.eq.king .or. .not. out1file)
2612 & write (iout,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2613 write (*,*) 'MPI: node= ', me, ' iseed= ',iseedi8
2614 OKRandom = prng_restart(me,iseedi8)
2617 tmp=65536.0d0**(4-i)
2618 iseed_array(i) = dint(seed/tmp)
2619 seed=seed-iseed_array(i)*tmp
2621 if(me.eq.king .or. .not. out1file)
2622 & write (iout,*) 'MPI: node= ', me, ' iseed(4)= ',
2623 & (iseed_array(i),i=1,4)
2624 write (*,*) 'MPI: node= ',me, ' iseed(4)= ',
2625 & (iseed_array(i),i=1,4)
2626 OKRandom = prng_restart(me,iseed_array)
2629 r1=ran_number(0.0D0,1.0D0)
2630 if(me.eq.king .or. .not. out1file)
2631 & write (iout,*) 'ran_num',r1
2632 if (r1.lt.0.0d0) OKRandom=.false.
2634 if (.not.OKRandom) then
2635 write (iout,*) 'PRNG IS NOT WORKING!!!'
2636 print *,'PRNG IS NOT WORKING!!!'
2639 call mpi_abort(mpi_comm_world,error_msg,ierr)
2642 write (iout,*) 'too many processors for parallel prng'
2643 write (*,*) 'too many processors for parallel prng'
2651 write (iout,*) 'ran_num',ran_number(0.0d0,1.0d0)